[molpro-user] Errors in manual: DELT and OPRD

[Peter REINHARDT]

Jutho,
for these details you may look into the code :

.....src/scf/matrop.f

      data opp/'LOAD','SAVE','NATO','ADD ','TRAC','MULT',
     >         'PRIN','PRIO','ELEM','READ','WRIT','DMO ',
     >         'TRAN','SET ','DIAG','PRID','MODS','OPRD',
     >         'FOCK','COUL','EXCH','DENS','EXPO','IMPO'/

So it should exist.

 9200 call gets(icol,name,1)
      call gets(icol+1,name1,1)
      call getf(icol+2,orb1,1)
      call getf(icol+3,orb2,1)
      call getf(icol+4,fac,1)

means that there is two names, and three numbers on the line.
The operation is what it says in the manual

like

matrop
load,densu,den,2200.2
coul,cc,densu
oprd,cc11,cc,1,1,1.
load,dftp,triang,2900.1
load,h01,h01
add,gorch,h01,2.,cc,dftp
write,gorch,gorch.mat,erase

gives

 
 Density DENSU read from record          2200.2  Type=MATROP/CHARGE  

 Coulomb matrix CC made using density DENSU

 CC11 = CC11 + 1 CC(1 * 1`)
 
 Matrix DFTP loaded from record   2900.1
 
 Operator H01 loaded to H01

 GORCH = H01 + 2 CC + DFTP

 Matrix GORCH written to file gorch.mat                       

I agree that there are some misprints in the manual, for instance
EXCH is documented as COUL.

Cheers,
   Peter

> Next up is the "OPRD" directive in matrop, for which I unfortunately  
> don't know the correct version, resulting in the error
> "Unknown directive OPRD for command MATROP".
> 
> Anybody knows this one?
> 
> Thanks in advance,
> Sincerely,
> 
> Jutho Haegeman